(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S,6R)-6,7-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
| Internal ID | 7e2bf609-8c2f-491f-865d-1d7b18d68d97 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S,6R)-6,7-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | CC(CCC(C)C(C)(CO)O)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)[C@](C)(CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| InChI | InChI=1S/C28H50O5/c1-17(6-7-18(2)27(5,32)16-29)21-8-9-22-20-14-24(31)28(33)15-19(30)10-13-26(28,4)23(20)11-12-25(21,22)3/h17-24,29-33H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-,26-,27+,28+/m1/s1 |
| InChI Key | FSLAGWRIZCKREO-OGTPRYKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O5 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S,6R)-6,7-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e6712160-8641-11ee-ae2a-6524f197060d.jpg "2D Structure of (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S,6R)-6,7-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.79% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.90% | 99.35% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.68% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.30% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.27% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.18% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.40% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.98% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.28% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.16% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.13% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.95% | 97.14% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.63% | 94.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.15% | 97.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.04% | 96.61% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.92% | 95.88% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.92% | 98.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.37% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.05% | 96.47% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.02% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.32% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.04% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.96% | 97.29% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.81% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.68% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.60% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.52% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.49% | 92.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.19% | 95.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.11% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.27% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.15% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.06% | 96.90% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.04% | 92.98% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.89% | 98.10% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.88% | 99.17% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.79% | 99.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.59% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163187895 |
| LOTUS | LTS0198110 |
| wikiData | Q105000709 |